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Molecule
1-Butyl-3-Methylimidazolium Tetrafluoroborate
CAS: 174501-65-6 · C8H15BF4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 174501-65-6
- Molecular Formula
- C8H15BF4N2
- Molecular Mass
- 226.03 g/mol
Identifiers
CAS Registry Number
174501-65-6
SMILES
CCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChI Key
LSBXQLQATZTAPE-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N2.BF4/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)5/h6-8H,3-5H2,1-2H3;/q+1;-1
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Tetrafluoroborate Synonym
- 1H-Imidazolium, 3-butyl-1-methyl-, tetrafluoroborate(1-) (1:1) Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, tetrafluoroborate(1-) Synonym
- 1-Butyl-3-methylimidazolium tetrafluoroborate Synonym
- 1-Methyl-3-butylimidazolium tetrafluoroborate Synonym
- 1-Butyl-3-methyl-1H-imidazolium tetrafluoroborate Synonym
- 1-n-Butyl-3-methylimidazolium tetrafluoroborate Synonym
- 3-Butyl-1-methylimidazolium tetrafluoroborate Synonym
- 1-Butyl-3-methyl-1H-imidazolium tetrafluoroborate(1-) Synonym
- BmimBF4 Synonym
- 1-Butyl-3-methylimidazolium tetrafluoroborate(1-) Synonym
- 1-Butyl-1-methylimidazolium tetrafluoroborate Synonym
- Bmim tetrafluoroborate Synonym
- [1-Butyl-3-methylimidazolium]BF4 Synonym
- BMIm tetrafluoroborate(1-) Synonym
- 1-Methyl-3-butylimidazolium tetrafluoroborate(1-) Synonym
- Butylmethylimidazolium tetrafluoroborate Synonym
- 1-Butyl-3-methyl-1H-imidazolium tetrafluoroborate(1-) Synonym
- 1-Butyl-3-methyl-1H-imidazol-3-ium tetrafloroborate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.03 g/mol | CAS Common Chemistry |
| 226.12644175999998 g/mol | RDKit | |
| 226.026 g/mol | RDKit | |
| 227.032 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 @ Temp: Room temp | CAS Common Chemistry | |
| Canonical SMILES | [F-][B+3]([F-])([F-])[F-].C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.BF4/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)5/h6-8H,3-5H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSBXQLQATZTAPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium tetrafluoroborate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | 2.412700000000001 | RDKit |
| 2.4127 | RDKit | |
| Molar Refractivity | 50.70200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 226.02599999999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 226.03 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
